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6-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 73899357-ca71-44c1-944d-feb5156be9bb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O11/c1-19(9-8-10-20(2)31(44)45)21-13-26(40)36(7)30-22(37)14-24-33(4,29(30)23(38)15-35(21,36)6)12-11-25(39)34(24,5)18-47-28(43)17-32(3,46)16-27(41)42/h10,19,21,24,46H,8-9,11-18H2,1-7H3,(H,41,42)(H,44,45)
InChI Key UTHBIXXKXDUNGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O11
Molecular Weight 656.80 g/mol
Exact Mass 656.31966234 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-4,10,13,14-tetramethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9792 97.92%
Caco-2 - 0.8059 80.59%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8227 82.27%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.8184 81.84%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6406 64.06%
BSEP inhibitior + 0.9276 92.76%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.5396 53.96%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9206 92.06%
CYP3A4 inhibition - 0.8716 87.16%
CYP2C9 inhibition - 0.9116 91.16%
CYP2C19 inhibition - 0.9557 95.57%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.8512 85.12%
CYP2C8 inhibition + 0.6256 62.56%
CYP inhibitory promiscuity - 0.8535 85.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6723 67.23%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9123 91.23%
Skin irritation + 0.7297 72.97%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5182 51.82%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5770 57.70%
skin sensitisation - 0.9161 91.61%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9307 93.07%
Acute Oral Toxicity (c) III 0.6301 63.01%
Estrogen receptor binding + 0.7315 73.15%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.7564 75.64%
PPAR gamma + 0.6682 66.82%
Honey bee toxicity - 0.7012 70.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9947 99.47%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.35% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.33% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 94.93% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.46% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 91.40% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.30% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.99% 95.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.33% 94.45%
CHEMBL236 P41143 Delta opioid receptor 90.01% 99.35%
CHEMBL299 P17252 Protein kinase C alpha 89.43% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.02% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.69% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.03% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.00% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.47% 93.04%
CHEMBL5028 O14672 ADAM10 84.65% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.60% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.56% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.55% 93.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.46% 80.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.28% 96.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.42% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.99% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.18% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.46% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162891702
LOTUS LTS0151022
wikiData Q104198870